Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.872 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + Li2TiO3 + Li3B7O12 |
Band Gap2.793 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 233.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 128.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 139.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 259.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 352.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 291.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 256.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 175.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 233.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 324.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 232.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 232.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 139.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 185.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 250.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 232.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 250.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 233.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 324.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 324.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 232.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 342.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 233.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 139.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 331.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 311.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 233.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 342.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 194.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 278.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 175.0 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 233.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 175.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 278.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 291.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 288.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 288.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 175.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 160.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 139.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 214.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 46.4 |
Al (mp-134) | <1 0 0> | <0 1 1> | 324.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 139.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 232.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.23922 | 0.01892 | 0.00754 | -0.03381 | -0.02210 | 0.09986 |
0.05333 | 0.05518 | 0.20104 | 0.01561 | -0.14851 | -0.07792 |
-0.08779 | -0.09019 | 0.15786 | 0.11582 | -0.23341 | -0.09656 |
Piezoelectric Modulus ‖eij‖max0.41150 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-5.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.26 | -0.19 | -0.17 |
-0.19 | 2.90 | -0.15 |
-0.17 | -0.15 | 3.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.74 | -0.99 | -1.57 |
-0.99 | 6.57 | 1.49 |
-1.57 | 1.49 | 9.62 |
Polycrystalline dielectric constant
εpoly∞
3.18
|
Polycrystalline dielectric constant
εpoly
7.98
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li6B4O9 (mp-768875) | 0.6001 | 0.063 | 3 |
Li6B4O9 (mp-1020024) | 0.5761 | 0.000 | 3 |
LiFe2(BO3)2 (mp-764491) | 0.3650 | 0.071 | 4 |
LiMn3(BO3)3 (mp-780123) | 0.3289 | 0.270 | 4 |
LiFe2(BO3)2 (mp-764799) | 0.3823 | 0.930 | 4 |
LiFe2(BO3)2 (mp-764543) | 0.3804 | 0.549 | 4 |
LiFe2(BO3)2 (mp-764503) | 0.3675 | 0.371 | 4 |
Li4Mn2Fe(BO3)4 (mp-767650) | 0.6405 | 0.319 | 5 |
Li3Mn2Fe(BO3)4 (mp-767643) | 0.6995 | 0.339 | 5 |
Li4MnFe2(BO3)4 (mp-767642) | 0.7006 | 0.055 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv B O |
Final Energy/Atom-7.4667 eV |
Corrected Energy-172.6950 eV
-172.6950 eV = -164.2675 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)